cMOF Evidence Base
Computational Modelling — Is iron unique in promoting electrical conductivity in MOFs?

Measurement evidence

Computational Modelling

Is iron unique in promoting electrical conductivity in MOFs? · Sun L., Hendon C.H., Park S.S. et al. · Chemical Science · 2017 · 4450-4457

16 measurement groups · 46 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Cd(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap5.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-0.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.8 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Co(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap3.1 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-2.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Cu2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap2.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.1 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Cu(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gapMarked as a best value within this paper2.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.0 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Fe2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gapMarked as a best value within this paper2.0 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Fe2(DSBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gapMarked as a best value within this paper1.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.8 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.7 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Fe(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap4.4 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-0.8 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT model of Fe3+ defective Fe(1,2,3-triazolate)2 using C-s core-level alignment

Density functional theory

pressed pellet of Fe(1,2,3-triazolate)2 · Pellet

Hypothetical FeIII1/6FeII5/6(1,2,3-triazolate)2 defect model; one electron removed from native Fe2+ framework.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic charged defect model
Context
model of mixed-valent Fe3+/Fe2+ triazolate
Measurement source
S8 · Computation details · Fig. 8
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Fe3+ mid-gap states above EVBM1.5 eV above EVBM——Text
Exact Reported		4455 · Electronic structure calculations · Fig. 8

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Mg2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap3.0 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-2.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Mg(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap5.5 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-0.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.4 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Mn2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap2.4 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.6 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Mn2(DSBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap2.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Mn(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap3.1 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-1.5 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-4.6 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Ni2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap3.0 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-3.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.3 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Zn2(DOBDC)(DMF)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap3.2 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-2.7 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-5.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4

DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties

Density functional theory

pressed pellet of Zn(1,2,3-triazolate)2 · Pellet

Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.

Temperature
not applicable
Atmosphere
not applicable
Geometry
periodic DFT model
Context
model of pristine framework; DMF-free for DOBDC/DSBDC calculations
Measurement source
S6-S7 · Computation details · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
band gap5.9 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
ECBM-0.8 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4
EVBM-6.7 eV——SI Table
Exact Reported		S50 · Table S4 · Table S4